methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

C12H7Cl2F2NO3 — CID 10358731

IUPACmethyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)noc1C(F)(F)Cl
InChIInChI=1S/C12H7Cl2F2NO3/c1-19-11(18)8-9(6-2-4-7(13)5-3-6)17-20-10(8)12(14,15)16/h2-5H,1H3
InChIKeyTVFTUGXAUJCMSZ-UHFFFAOYSA-N
MW322.09 g/mol
LogP4.07
Rot. Bonds3

About methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 10358731) has the molecular formula C12H7Cl2F2NO3 and a molecular weight of 322.09 g/mol. Its IUPAC name is methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID10358731
Molecular FormulaC12H7Cl2F2NO3
Molecular Weight322.09 g/mol
Exact Mass320.98
IUPAC Namemethyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)noc1C(F)(F)Cl
InChIInChI=1S/C12H7Cl2F2NO3/c1-19-11(18)8-9(6-2-4-7(13)5-3-6)17-20-10(8)12(14,15)16/h2-5H,1H3
InChIKeyTVFTUGXAUJCMSZ-UHFFFAOYSA-N
XLogP4.07
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (CID 10358731) is methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)noc1C(F)(F)Cl.
What is the InChIKey of methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is TVFTUGXAUJCMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F2NO3/c1-19-11(18)8-9(6-2-4-7(13)5-3-6)17-20-10(8)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 322.09 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10358731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).